(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate

C25H25NO2S — CID 67543672

IUPAC(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCOc1ccc(O/C=C(C)/C(=N\c2ccc(C)cc2)Sc2cccc(C)c2)cc1
InChIInChI=1S/C25H25NO2S/c1-18-8-10-21(11-9-18)26-25(29-24-7-5-6-19(2)16-24)20(3)17-28-23-14-12-22(27-4)13-15-23/h5-17H,1-4H3/b20-17+,26-25+
InChIKeyGFILTVSFHPHAPS-ZRAMLUHDSA-N
MW403.55 g/mol
LogP7.12
Rot. Bonds6

About (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate

(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (PubChem CID 67543672) has the molecular formula C25H25NO2S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.

Molecular Properties

Compound Name(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
PubChem CID67543672
Molecular FormulaC25H25NO2S
Molecular Weight403.55 g/mol
Exact Mass403.16
IUPAC Name(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
SMILESCOc1ccc(O/C=C(C)/C(=N\c2ccc(C)cc2)Sc2cccc(C)c2)cc1
InChIInChI=1S/C25H25NO2S/c1-18-8-10-21(11-9-18)26-25(29-24-7-5-6-19(2)16-24)20(3)17-28-23-14-12-22(27-4)13-15-23/h5-17H,1-4H3/b20-17+,26-25+
InChIKeyGFILTVSFHPHAPS-ZRAMLUHDSA-N
XLogP7.12
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl (E)-3-(3-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate
CID 67544057
(3-methylphenyl) (E)-3-(2-methoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67543764
phenyl (E)-3-(3,4-dimethylphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67542945
phenyl (E)-3-(4-ethoxyphenoxy)-2-methyl-N-phenylprop-2-enimidothioate
CID 67544152
phenyl (E)-N-(4-ethylphenyl)-2-methyl-3-phenoxyprop-2-enimidothioate
CID 59498478
(3-methylphenyl) 3-(2-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 59498355
phenyl (E)-3-(4-methoxyphenoxy)-N-(4-methoxyphenyl)-2-methylprop-2-enimidate
CID 67544048
(2-methoxyphenyl) (E)-2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 67544611
phenyl 2-methyl-3-(4-methylphenoxy)-N-phenylprop-2-enimidate
CID 59498296
phenyl 2-[(4-methoxyphenoxy)methylidene]-N-(4-methylphenyl)butanimidate
CID 59498364
(3,5-dimethylphenyl) (E)-N-(3,4-dimethylphenyl)-3-(4-methoxyphenoxy)-2-methylprop-2-enimidate
CID 67544140
N-(4-methoxyphenyl)-2-methyl-3-(3-methylphenoxy)prop-2-enamide
CID 67543008

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The IUPAC name of (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate (CID 67543672) is (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate.
What is the SMILES notation for (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The canonical SMILES for (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is COc1ccc(O/C=C(C)/C(=N\c2ccc(C)cc2)Sc2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
The InChIKey is GFILTVSFHPHAPS-ZRAMLUHDSA-N. The full InChI is InChI=1S/C25H25NO2S/c1-18-8-10-21(11-9-18)26-25(29-24-7-5-6-19(2)16-24)20(3)17-28-23-14-12-22(27-4)13-15-23/h5-17H,1-4H3/b20-17+,26-25+.
What are the key properties of (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate?
(3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate has a molecular weight of 403.55 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) (E)-3-(4-methoxyphenoxy)-2-methyl-N-(4-methylphenyl)prop-2-enimidothioate is sourced from PubChem (CID 67543672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).